AN AB-INITIO STUDY ON THE CONFORMERS AND VIBRATIONAL FREQUENCIES OF 2-METHYL-1,3-PENTADIENE

被引：2
|
作者：
WANG, ZH
YANG, C
ZHAO, B
LIU, JH
机构：
[1] Institute of Theoretical Chemistry, Jilin University, Changchun
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 357卷 / 03期
基金：
中国国家自然科学基金;
关键词：
D O I：
10.1016/0166-1280(95)04291-6
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The conformers and vibrational frequencies of 2-methyl-1,3-pentadiene have been studied by ab initio molecular orbital calculations using a 6-31G* basis set in harmonic approximation. The calculation results indicate that the TT-conformer of five calculated conformers is the most stable one. The optimized geometric parameters are in good agreement with experimental values of reported CC double and single bond lengths. The calculated vibrational frequencies are analysed and compared with the experimental spectra.
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页码：283 / 290
页数：8
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